ChemSpider 2D Image | Isopropyl 9,11,15-trihydroxyprosta-5,13-dien-1-oate | C23H40O5

Isopropyl 9,11,15-trihydroxyprosta-5,13-dien-1-oate

  • Molecular FormulaC23H40O5
  • Average mass396.561 Da
  • Monoisotopic mass396.287567 Da
  • ChemSpider ID21230768

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9,11,15-Trihydroxyprosta-5,13-dién-1-oate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 9,11,15-trihydroxyprosta-5,13-dien-1-oate [ACD/IUPAC Name]
Isopropyl-9,11,15-trihydroxyprosta-5,13-dien-1-oat [German] [ACD/IUPAC Name]
Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-, 1-methylethyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 513.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.4±6.0 kJ/mol
Flash Point: 164.3±23.6 °C
Index of Refraction: 1.540
Molar Refractivity: 114.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 288.63
ACD/KOC (pH 5.5): 2007.79
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 288.63
ACD/KOC (pH 7.4): 2007.79
Polar Surface Area: 87 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 366.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-013  (Modified Grain method)
    Subcooled liquid VP: 1.7E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1112
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.155 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -7.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3175
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2413  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1620  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7490
   Biowin6 (MITI Non-Linear Model):   0.4166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4697
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.27E-009 Pa (1.7E-011 mm Hg)
  Log Koa (Koawin est  ): 12.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+003 
       Octanol/air (Koa) model:  1.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.8745 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 168.0745 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.840 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.764 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2354
      Log Koc:  3.372 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.322 (BCF = 210)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.38E+006  hours   (5.749E+004 days)
    Half-Life from Model Lake : 1.505E+007  hours   (6.272E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0473          0.649        1000       
   Water     15.7            360          1000       
   Soil      55.8            720          1000       
   Sediment  28.5            3.24e+003    0          
     Persistence Time: 636 hr

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